Compiling NWCHEM on Centos6.1 openmpi1.6 ifort icc


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Quote:Sacch Nov 9th 8:14 am


The result of running nwchem on dna still fails.




0:Segmentation Violation error, status=: 11
(rank:0 hostname:localhost.localdomain pid:25539):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
  0: ARMCI aborting 11 (0xb).
  0: ARMCI aborting 11 (0xb).
system error message: Inappropriate ioctl for device




The easiest fix is to recompile the whole NWChem using the FOPTIMIZE=-O1 argument

Quote:

I am wondering is there a way to cleanly put the commands into my scripts?


I am not quite sure to what commands you are referring to. Could you please
give me more details?

Thanks, Edo